N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide

C19H18FN3O4S — CID 53133793

IUPACN-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H18FN3O4S/c1-13-2-8-16(9-3-13)28(25,26)11-10-17-22-19(27-23-17)18(24)21-12-14-4-6-15(20)7-5-14/h2-9H,10-12H2,1H3,(H,21,24)
InChIKeyBNIWYEDSSHERGN-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.46
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide

N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53133793) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53133793
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H18FN3O4S/c1-13-2-8-16(9-3-13)28(25,26)11-10-17-22-19(27-23-17)18(24)21-12-14-4-6-15(20)7-5-14/h2-9H,10-12H2,1H3,(H,21,24)
InChIKeyBNIWYEDSSHERGN-UHFFFAOYSA-N
XLogP2.46
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-chlorophenyl)sulfonylethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133847
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731
N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
3-[2-(4-fluorophenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133906
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810
3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133800
3-[2-(4-fluorophenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133909
3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133811
3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133808
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-propyl-1,2,4-oxadiazole-5-carboxamide
CID 53133939
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide (CID 53133793) is N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BNIWYEDSSHERGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-13-2-8-16(9-3-13)28(25,26)11-10-17-22-19(27-23-17)18(24)21-12-14-4-6-15(20)7-5-14/h2-9H,10-12H2,1H3,(H,21,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53133793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).